Information card for entry 1501789

Structure parameters

• Formula: C462 H376 O12 Si8
• Calculated formula: C336 H232 O12 Si8
• SMILES: [Si]12(O[Si]3(O[Si]4(O[Si]5(O[Si](O3)(O[Si](O[Si](O5)(O[Si](O1)(O4)c1ccc(cc1)c1c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(cc1)c1c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(O2)c1ccc(cc1)c1c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(cc1)c1c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(cc1)c1c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(cc1)c1c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(cc1)c1c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(cc1)c1c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Crystalline Hybrid Polyphenylene Macromolecules from Octaalkynylsilsesquioxanes, Crystal Structures, and a Potential Route to 3-D Graphenes
• Authors of publication: Roll, Mark F.; Kampf, Jeffrey W.; Laine, Richard M.
• Journal of publication: Macromolecules
• Year of publication: 2011
• Journal volume: 44
• Journal issue: 9
• Pages of publication: 3425
• a: 21.6705 ± 0.0018 Å
• b: 22.7273 ± 0.0019 Å
• c: 27.648 ± 0.002 Å
• α: 70.874 ± 0.001°
• β: 88.818 ± 0.001°
• γ: 64.954 ± 0.001°
• Cell volume: 11544.1 ± 1.6 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No